N3-{2-[(2-methylquinolin-8-yl)oxy]ethyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 583762
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)N)CC(C(=O)NCCOc2c3nc(ccc3ccc2)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C19H24N4O3/c1-13-7-8-14-4-2-6-16(17(14)22-13)26-11-9-21-18(24)15-5-3-10-23(12-15)19(20)25/h2,4,6-8,15H,3,5,9-12H2,1H3,(H2,20,25)(H,21,24)
• InChIKey: UXBKBWVPPRCRFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{2-[(2-methylquinolin-8-yl)oxy]ethyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-{2-[(2-methylquinolin-8-yl)oxy]ethyl}piperidine-1,3-dicarboxamide
• 别名: N~3~-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.233246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6584422
• LogD (pH = 7.4): 0.6622949
• Log P: 0.6623443
• 摩尔折射率: 96.9478 cm^3
• 极化性: 38.783054 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.97
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5